5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione

C18H26N6O4 — CID 67589798

IUPAC5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione
SMILESC=CCC(c1c(NCCC)[nH]c(=O)[nH]c1=O)c1c(NCCC)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O4/c1-4-7-10(11-13(19-8-5-2)21-17(27)23-15(11)25)12-14(20-9-6-3)22-18(28)24-16(12)26/h4,10H,1,5-9H2,2-3H3,(H3,19,21,23,25,27)(H3,20,22,24,26,28)
InChIKeyQNDPLHHTVCKBAA-UHFFFAOYSA-N
MW390.44 g/mol
LogP0.79
Rot. Bonds10

About 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione

5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione (PubChem CID 67589798) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione
PubChem CID67589798
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione
SMILESC=CCC(c1c(NCCC)[nH]c(=O)[nH]c1=O)c1c(NCCC)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O4/c1-4-7-10(11-13(19-8-5-2)21-17(27)23-15(11)25)12-14(20-9-6-3)22-18(28)24-16(12)26/h4,10H,1,5-9H2,2-3H3,(H3,19,21,23,25,27)(H3,20,22,24,26,28)
InChIKeyQNDPLHHTVCKBAA-UHFFFAOYSA-N
XLogP0.79
TPSA155.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione (CID 67589798) is 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione is C=CCC(c1c(NCCC)[nH]c(=O)[nH]c1=O)c1c(NCCC)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is QNDPLHHTVCKBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-4-7-10(11-13(19-8-5-2)21-17(27)23-15(11)25)12-14(20-9-6-3)22-18(28)24-16(12)26/h4,10H,1,5-9H2,2-3H3,(H3,19,21,23,25,27)(H3,20,22,24,26,28).
What are the key properties of 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione?
5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 0.79, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,4-dioxo-6-(propylamino)-1H-pyrimidin-5-yl]but-3-enyl]-6-(propylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).